99514
  -OEChem-07262218193D

 53 56  0     1  0  0  0  0  0999 V2000
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    3.0927    1.9493   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.0195   -1.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.7087    0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8231   -0.7231    0.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6769   -0.7735   -0.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5033    0.2746    0.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7669    0.6033    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.1666    0.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244    1.7256    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.7433   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    1.2129   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    1.6887    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    0.1972    0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2293   -1.6226    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -2.1887    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.5689   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.5242   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -1.2507    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -2.2961   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -0.0617    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.1008    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    0.6778   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -1.0485    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -0.0037    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    1.6031    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.0893    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    1.5316    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    2.7430    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.7680   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -1.6132   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    0.9059   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    2.2989   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.0383   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    2.4200    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -2.1763   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -2.1175    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -2.9382   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -2.4733    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.7584   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -1.1595   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    0.5109   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -1.4974    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.3472    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -2.2319   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -3.2936    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.4931    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    0.9820    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096   -0.5895    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.1689    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    0.8586    2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.9629    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.2800   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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  4  8  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16870

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KFVUFODCZDRVSS-XGBBNYNSSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@@]3(C)C[C@@]1(CC3=O)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
KFVUFODCZDRVSS-XGBBNYNSSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2341497628667357e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22110747440985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.501221237666668

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650878015070426

> <JCHEM_PKA_STRONGEST_BASIC>
-7.48093399775336

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
88.20579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$